(2H5)ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate

• ChemBase ID: 168220
• Molecular Formular: C18H14ClFN2O3
• Molecular Mass: 360.7667632
• Monoisotopic Mass: 360.06769822
• SMILES: c1c(cc2c(c1)NC(=O)C(N=C2c1ccccc1F)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C1N=C(c2c(NC1=O)ccc(c2)Cl)c1ccccc1F
• InChI: InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
• InChIKey: CUCHJCMWNFEYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₅)ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylate
• IUPAC Traditional name: (^2H₅)ethyl 7-chloro-5-(2-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
• Synonyms: 7-Chloro-5-(2-fluorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepine-3-carboxylic Acid Ethyl-d5 Ester; 7-Chloro-5-(o-fluorophenyl)-2,3-dihydro-2-oxo-1H-1,4-benzodiazepine-3-carboxylic Acid Ethyl-d5 Ester; CM 6912-d5; Meilax-d5; Victan-d5; Ethyl Loflazepate-d5

Database IDs

• PubChem SID: 162262352
• PubChem CID: 71316453

CALCULATED PROPERTIES

• Acid pKa: 9.48863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.085031
• LogD (pH = 7.4): 4.081552
• Log P: 3.8517425
• Molar Refractivity: 92.4102 cm^3
• Polarizability: 34.522354 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E679527

Labelled Ethyl Loflazepate (E679525). A new benzodiazepine derivative as a new anti-anxiety drug. Ethyl Loflazepate and its metabolite were compared with those of Diazepam (D416855), Nitrazepam (N490140) and Lorazepam (L469850). The anticonflict effect of

REFERENCES

• Cano J.P., et al.: J. Chromatogr., 226, 413 (1981)
• Tanaka M., et al.: Clin. Neuropharmacology, 8, (1981), 271 (1981)